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- ChemComp-0ZE: [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZE
NameName: [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b
Synonyms: MOL-168

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Chemical information

Composition
Formula: C29H38N7O3S / Number of atoms: 78 / Formula weight: 564.722 / Formal charge: 1
Others

1b5g

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1B5G / Model coordinates details: not provided
History
Create componentAug 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C4N1C(CCC1C(=O)NC(CCCNC(=[NH2+])\N)C(O)c2nc3ccccc3s2)CCC4(N)Cc5ccccc5
CACTVS 3.370NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CC[CH]2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)c4sc5ccccc5n4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C(=O)NC(CCCNC(=[NH2+])N)C(c4nc5ccccc5s4)O)N

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SMILES CANONICAL

CACTVS 3.370NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sc5ccccc5n4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](c4nc5ccccc5s4)O)N

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InChI

InChI 1.03InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1

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InChIKey

InChI 1.03DKILHAQNHIMEGI-ICSWELKVSA-O

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SYSTEMATIC NAME

ACDLabs 12.01amino{[(4S,5S)-4-({[(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizin-3-yl]carbonyl}amino)-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]amino}methaniminium (non-preferred name)
OpenEye OEToolkits 1.7.0[[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-benzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium

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PDB entries

Showing all 1 items

PDB-1b5g:
HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN

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